Course Title: 
Computational Chemistry and Molecular Modelling
Course Code: 
Year Taught: 
Undergraduate (UG)
School of Engineering

'Computational Chemistry and Molecular Modelling' is a course offered for the B. Tech. programs at the School of Engineering, Amrita Vishwa Vidyapeetham.

Unit 1

Introduction: Stability, symmetry, homogeneity and quantization as the requirements of natural changes - Born - Haber cycle – Energetic – kinetics - Principles of spectra.

Computational techniques: Introduction to molecular descriptors, computational chemistry problems involving iterative methods, matrix algebra, Curve fitting.

Molecular mechanics: Basic theory - Harmonic oscillator – Parameterization - Energy equations - Principle of coupling - Matrix formalism for two masses - Hessian matrix - enthalpy of formation - enthalpy of reactions.

Introduction to Quantum mechanics - Schrodinger equation - Position and momentum - MO formation - Operators and the Hamiltonian operator - The quantum oscillator - Oscillator Eigen value problems - Quantum numbers - labeling of atomic electrons.

Unit 2

Molecular Symmetry: Elements of symmetry - Point groups - Determination of point groups of molecules.

Huckel’s MO theory: Approximate and exact solution of Schrodinger equation - Expectation value of energy - Huckel’s theory and the LCAO approximation - Homogeneous simultaneous equations - Secular matrix - Jacobi method - Eigen vectors: Matrix as operator - Huckel’s coefficient matrix - Wheeland’s method - Hoffmann’s EHT method - Chemical applications such as bond length, bond energy, charge density, dipole moment, Resonance energy.

Unit 3

Self consistent fields: Elements of secular matrix - Variational calculations - Semi empirical methods - PPP self consistent field calculation - Slater determinants - Hartree equation - Fock equation – Roothaan - Hall equation - Semi empirical models and approximations.

Ab-initio calculations: Gaussian implementations – Gamess - Thermodynamic functions - Koopman’s theorem - Isodesmic reactions, DFT for larger molecules - Computer aided assignments/mini projects with softwares - Introduction to HPC in Chemical calculations.

Molecular modelling software engineering - Modeling of molecules and processes - Signals and signal processing in Chemistry - QSAR studies and generation of molecular descriptors - Applications of chemical data mining - Familiarization with open source softwares useful for molecular modeling - Introduction to molecular simulation - M.D. simulation.


  • K. I. Ramachandran, G Deepa and K Namboori, “Computational Chemistry and Molecular Modeling - Principles and Applications”, Springer-Verlag, Berlin, Heidelberg, 2008, ISBN-13 978-3-540-77302-3.
  • Donald W Rogers, “Computational Chemistry Using PC”, Wiley, (2003).
  • Alan Hinchliffe, “Chemical Modeling from atoms to liquids”, Wiley, (2005).
  • James B Forseman and Aeleen Frisch-Gaussian, “Exploring Chemistry with Electronic Structure Method”, Inc., Pittsburgh, PA, 2nd edition, (2006).
  • A C Philips, “Introduction to Quantum mechanics”, Wiley, (2003).
  • Wolfram Koch, Max C. Holthausen, “A Chemist’s guide to Density Functional Theory”, Wiley, VCH, 2nd edition, (2001).